MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02713834

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

Oc1ccc(cc1C(CC(=O)NCc1cccnc1)c1ccccc1)C

InChI:

InChI=1/C22H22N2O2/c1-16-9-10-21(25)20(12-16)19(18-7-3-2-4-8-18)13-22(26)24-15-17-6-5-11-23-14-17/h2-12,14,19,25H,13,15H2,1H3,(H,24,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8474 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -3.73859	SlogP: 4.20042	Reactive groups: 0

Topological Properties
Globularity: 0.167088	Sterimol/B1: 2.49379	Sterimol/B2: 2.53262	Sterimol/B3: 6.74878
Sterimol/B4: 8.65457	Sterimol/L: 16.2259

Surface and Volume Properties
Accessible surface: 633.098	Positive charged surface: 418.614	Negative charged surface: 214.484	Volume: 350.75
Hydrophobic surface: 547.369	Hydrophilic surface: 85.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.